5359556
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6.3301
11.5923
5.4641
12.4525
9.8106
5.4641
6.8301
5.8301
12.4564
11.089
12.0956
2.866
2
8.0622
11.5923
6.3301
11.5884
6.3301
2.866
8.9282
8.9282
8.0622
7.1962
8.0622
9.8222
10.7282
7.1962
9.8222
10.7282
12.4525
5.4641
12.4487
13.3205
4.5981
5.4641
3.732
4.5981
3.732
13.3128
14.1846
14.1807
8.0622
9.815
7.5252
8.5991
11.0503
11.9106
13.3229
4.5981
6.001
3.1951
4.5981
13.3104
14.7227
14.7165
2.2363
2.2604
3.7363
3.7637
-0.7983
2.7363
3.1023
1.3702
2.7638
3.1245
1.3963
-3.7637
-2.2637
-0.7637
0.2121
0.2363
-0.7879
-0.7637
-2.7637
0.7363
1.7363
0.2363
1.7363
2.2363
2.2709
1.7571
0.7363
0.2016
0.7154
-1.2912
-1.2637
-2.2912
-0.7946
-0.7637
-2.2637
-1.2637
-2.7637
-2.2637
-2.7945
-1.2979
-2.2979
2.8563
2.8909
-1.0737
-1.0737
-1.0958
-2.5991
-0.1746
-0.1437
-2.5737
-0.9537
-3.3837
-3.4145
-0.99
-2.61
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
1230
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
14
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C07BBC306000000000000000000000000000000000003060C1000000000000815000001E041C0000000C0C81D80030C180724002AB03A4724370D2044024020038881D2074DA08603A80959180218460980008C9471C88808E980080C0201201203001018040240240000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
disodium;(6E)-4-amino-3-(4-nitrophenyl)azo-5-oxo-6-(phenylhydrazono)naphthalene-2,7-disulfonate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
disodium;(6E)-4-amino-3-(4-nitrophenyl)azo-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
disodium;(6E)-4-amino-3-[(4-nitrophenyl)diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
disodium;(6E)-4-azanyl-3-[(4-nitrophenyl)diazenyl]-5-oxidanylidene-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
disodium;(6E)-4-amino-5-keto-3-(4-nitrophenyl)azo-6-(phenylhydrazono)naphthalene-2,7-disulfonate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C22H16N6O9S2.2Na/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31;;/h1-11,24H,23H2,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2/b26-25?,27-21-;;
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
HKBVRFLHNUEVRO-AXSRUCDFSA-L
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
616.005907
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C22H14N6Na2O9S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
616.490899
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C(C=C1)NN=C2C(=CC3=CC(=C(C(=C3C2=O)N)N=NC4=CC=C(C=C4)[N+](=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C(C=C1)N/N=C\2/C(=CC3=CC(=C(C(=C3C2=O)N)N=NC4=CC=C(C=C4)[N+](=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
269
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
616.005907
41
0
0
0
1
1
0
0
3
29